APOLLO-ZINC00152862

MMsINC code: MMs00043845

• Type: Ionized
• Formula: C₇H₄BrO₂S-
• SMILES: Brc1cc(sc1)\C=C\C(=O)[O-]
• InChI: InChI=1/C7H5BrO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10)/p-1/b2-1+

Potential Energy
Epot(MMFF94)=6.70171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.077 g/mol
• logS: -3.01761
• SlogP: 1.2737
• Reactive groups: 0

Topological Properties

• Globularity: 1.42305e-08
• Sterimol/B1: 2.18425
• Sterimol/B2: 2.18575
• Sterimol/B3: 2.56246
• Sterimol/B4: 4.68565
• Sterimol/L: 12.6595

Surface and Volume Properties

• Accessible surface: 363.235
• Positive charged surface: 90.5584
• Negative charged surface: 272.677
• Volume: 164.5
• Hydrophobic surface: 251.789
• Hydrophilic surface: 111.446

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1